Task 38605843

Name p38_A29_A01_r0_4-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3366_1
Workunit 31559236
Created 14 Apr 2026, 5:06:44 UTC
Sent 14 Apr 2026, 5:06:53 UTC
Report deadline 19 Apr 2026, 5:06:53 UTC
Received 15 Apr 2026, 11:38:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 28 min 17 sec
CPU time 6 hours 20 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.46 MB
Peak swap size 11.44 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:51:11 (24212): wrapper (7.9.26016): starting
04:51:11 (24212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
04:51:21 (24212): Library/usr/bin/tar.exe exited; CPU time 0.125000
04:51:22 (24212): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'c:\Boinc\005\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'c:\Boinc\005\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:16:43 (24212): C:/Windows/system32/cmd.exe exited; CPU time 22830.625000
13:16:43 (24212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 706505853 bytes.
Dumping objects ->
{3835218} normal block at 0x0000020813B11410, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x0000020813C55080, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x0000020813C55200, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x0000020813C542A0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x0000020813C55500, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x0000020813B10C30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000002081201FC30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835128} normal block at 0x0000020811FC8E80, 8 bytes long.
 Data: <  &#243;     > 00 00 F3 11 08 02 00 00 
{3834530} normal block at 0x000002081201F5B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000020811FC9010, 8 bytes long.
 Data: < &#130;&#197;     > 20 82 C5 13 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020811FD4B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020811FBD680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020811FD5E40, 16 bytes long.
 Data: <Xn&#253;             > 58 6E FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020811FD5E90, 16 bytes long.
 Data: <0n&#253;             > 30 6E FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020811FCF750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020811FD5BC0, 16 bytes long.
 Data: < n&#253;             > 08 6E FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020811FD5EE0, 16 bytes long.
 Data: <&#224;m&#253;             > E0 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020811FD6160, 16 bytes long.
 Data: <&#184;m&#253;             > B8 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020811FD5C60, 16 bytes long.
 Data: < m&#253;             > 90 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020811FCDED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020811FD6A70, 16 bytes long.
 Data: <X &#253;             > 58 17 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020811FCFCF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020811FD60C0, 16 bytes long.
 Data: <0 &#253;             > 30 17 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020811FD5B70, 16 bytes long.
 Data: <  &#253;             > 08 17 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020811FD6110, 16 bytes long.
 Data: <&#224; &#253;             > E0 16 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020811FD6930, 16 bytes long.
 Data: <&#184; &#253;             > B8 16 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020811FD67F0, 16 bytes long.
 Data: <  &#253;             > 90 16 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020811FD67A0, 16 bytes long.
 Data: <h &#253;             > 68 16 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020811FCF9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020811FD6840, 16 bytes long.
 Data: <@ &#253;             > 40 16 FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020811FD1640, 320 bytes long.
 Data: <@h&#253;     &#240;&#249;&#252;     > 40 68 FD 11 08 02 00 00 F0 F9 FC 11 08 02 00 00 
{270} normal block at 0x0000020811FD6750, 16 bytes long.
 Data: <pm&#253;             > 70 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020811FD64D0, 16 bytes long.
 Data: <Hm&#253;             > 48 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020811FCF8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020811FD6070, 16 bytes long.
 Data: < m&#253;             > 20 6D FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020811FCF210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020811FD6660, 16 bytes long.
 Data: <hl&#253;             > 68 6C FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020811FD6200, 16 bytes long.
 Data: <@l&#253;             > 40 6C FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020811FD65C0, 16 bytes long.
 Data: < l&#253;             > 18 6C FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020811FD6520, 16 bytes long.
 Data: <&#240;k&#253;             > F0 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020811FD6480, 16 bytes long.
 Data: <&#200;k&#253;             > C8 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020811FD6020, 16 bytes long.
 Data: <&#160;k&#253;             > A0 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020811FD69D0, 16 bytes long.
 Data: <`&#222;&#252;             > 60 DE FC 11 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020811FCDE60, 40 bytes long.
 Data: <&#208;i&#253;     0 &#177;     > D0 69 FD 11 08 02 00 00 30 0C B1 13 08 02 00 00 
{256} normal block at 0x0000020811FD6430, 16 bytes long.
 Data: < k&#253;             > 80 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020811FD6AC0, 16 bytes long.
 Data: <Xk&#253;             > 58 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020811FCFB70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020811FD62F0, 16 bytes long.
 Data: <0k&#253;             > 30 6B FD 11 08 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020811FD6B30, 992 bytes long.
 Data: <&#240;b&#253;     p&#251;&#252;     > F0 62 FD 11 08 02 00 00 70 FB FC 11 08 02 00 00 
{88} normal block at 0x0000020811FCF570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020811FC9240, 16 bytes long.
 Data: <p&#225;&#252;             > 70 E1 FC 11 08 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020811FCE170, 40 bytes long.
 Data: <@&#146;&#252;     p&#245;&#252;     > 40 92 FC 11 08 02 00 00 70 F5 FC 11 08 02 00 00 
{65} normal block at 0x0000020811FC8FC0, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020811FC9AB0, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020811FC91A0, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020811FC8CF0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020811FC8D40, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020811FC9650, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020811FC99C0, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020811FC9380, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020811FC91F0, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020811FC9330, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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